2-{[(4-methoxyphenyl)diphenylmethyl]amino}ethyl N-[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamate

• ChemBase ID: 154318
• Molecular Formular: C38H53N4O5P
• Molecular Mass: 676.824981
• Monoisotopic Mass: 676.37535745
• SMILES: CC(C)N(C(C)C)P(OCCCCCCNC(=O)OCCNC(c1ccccc1)(c1ccccc1)c1ccc(cc1)OC)OCCC#N
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)OCCCCCCNC(=O)OCCNC(c1ccc(cc1)OC)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H53N4O5P/c1-31(2)42(32(3)4)48(47-29-16-25-39)46-28-15-7-6-14-26-40-37(43)45-30-27-41-38(33-17-10-8-11-18-33,34-19-12-9-13-20-34)35-21-23-36(44-5)24-22-35/h8-13,17-24,31-32,41H,6-7,14-16,26-30H2,1-5H3,(H,40,43)
• InChIKey: VTFLXOVDKJUHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)diphenylmethyl]amino}ethyl N-[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamate
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)diphenylmethyl]amino}ethyl N-(6-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}hexyl)carbamate
• Synonyms: ssH-Linker

Database IDs

• MDL Number: MFCD12912425
• PubChem SID: 162248457
• PubChem CID: 69019445

CALCULATED PROPERTIES

• Acid pKa: 15.57611
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.030486
• LogD (pH = 7.4): 5.2174797
• Log P: 7.0326
• Molar Refractivity: 194.8883 cm^3
• Polarizability: 75.91274 Å^3
• Polar Surface Area: 105.08 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (31P-NMR); ≥98.0% (reversed phase HPLC)
• Packaging: pkg of 1 × 0.1 g M010981-01
• Type: for DNA synthesis
• Shipped in: dry ice
• Compatibility: configured for PerkinElmer; configured for Polygen
• Empirical Formula (Hill Notation): C38H53N4O5P